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CHEMBRIDGE-ZINC02317236

 MMsINC code: MMs00707052
Type: Neutral
Formula: C23H22Br2N2O2
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNc1ccc(OCC)cc1
InChI:   InChI=1/C23H22Br2N2O2/c1-2-29-19-7-5-17(6-8-19)26-13-18(28)14-27-22-9-3-15(24)11-20(22)21-12-16(25)4-10-23(21)27/h3-12,18,26,28H,2,13-14H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.249 g/mol  logS: -7.3621  SlogP: 6.4576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420659  Sterimol/B1: 2.49283  Sterimol/B2: 5.18149  Sterimol/B3: 6.27347
  Sterimol/B4: 6.71394  Sterimol/L: 20.6412 
 
 Surface and Volume Properties
  Accessible surface: 739.646  Positive charged surface: 346.441  Negative charged surface: 382.86  Volume: 420.375
  Hydrophobic surface: 663.936  Hydrophilic surface: 75.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.